5-heptan-3-yl-3-iodo-1,2,4-thiadiazole

C9H15IN2S — CID 102943751

IUPAC5-heptan-3-yl-3-iodo-1,2,4-thiadiazole
SMILESCCCCC(CC)c1nc(I)ns1
InChIInChI=1S/C9H15IN2S/c1-3-5-6-7(4-2)8-11-9(10)12-13-8/h7H,3-6H2,1-2H3
InChIKeyIRVJVZKCDBDJAP-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.83
Rot. Bonds5

About 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole

5-heptan-3-yl-3-iodo-1,2,4-thiadiazole (PubChem CID 102943751) has the molecular formula C9H15IN2S and a molecular weight of 310.20 g/mol. Its IUPAC name is 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-heptan-3-yl-3-iodo-1,2,4-thiadiazole
PubChem CID102943751
Molecular FormulaC9H15IN2S
Molecular Weight310.20 g/mol
Exact Mass310.00
IUPAC Name5-heptan-3-yl-3-iodo-1,2,4-thiadiazole
SMILESCCCCC(CC)c1nc(I)ns1
InChIInChI=1S/C9H15IN2S/c1-3-5-6-7(4-2)8-11-9(10)12-13-8/h7H,3-6H2,1-2H3
InChIKeyIRVJVZKCDBDJAP-UHFFFAOYSA-N
XLogP3.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-heptan-4-yl-3-iodo-1,2,4-thiadiazole
CID 102943738
5-heptan-3-yl-2,4-di(propan-2-yl)-1,3-thiazole
CID 177141160
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
5-hexan-3-yl-1,2,4-thiadiazole
CID 129264346
4-heptan-3-yl-2H-triazole
CID 170381797
1-(5-heptan-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61324179
ethane;5-heptan-3-yl-1,3-thiazol-2-amine
CID 156888648
2-heptan-3-yl-1,4-dimethylbenzimidazole
CID 22734816
2,5-di(octan-3-yl)thiophene
CID 151127806
heptan-3-ylbenzene;methane
CID 159006232
1-heptan-3-yl-4-propan-2-ylbenzene
CID 58413560
5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione
CID 86172574

Frequently Asked Questions

What is the IUPAC name of 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole?
The IUPAC name of 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole (CID 102943751) is 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole?
The canonical SMILES for 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole is CCCCC(CC)c1nc(I)ns1.
What is the InChIKey of 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole?
The InChIKey is IRVJVZKCDBDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2S/c1-3-5-6-7(4-2)8-11-9(10)12-13-8/h7H,3-6H2,1-2H3.
What are the key properties of 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole?
5-heptan-3-yl-3-iodo-1,2,4-thiadiazole has a molecular weight of 310.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-3-yl-3-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102943751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).